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ID: ALA598832
Max Phase: Preclinical
Molecular Formula: C20H14Br2N2O5S2
Molecular Weight: 586.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1oc2cc(S(=O)(=O)Nc3nccs3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
Standard InChI: InChI=1S/C20H14Br2N2O5S2/c1-2-15-17(18(25)10-7-13(21)19(26)14(22)8-10)12-4-3-11(9-16(12)29-15)31(27,28)24-20-23-5-6-30-20/h3-9,26H,2H2,1H3,(H,23,24)
Standard InChI Key: KTISQHZPQUEIPS-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1B 8528 Activities
T-cell protein-tyrosine phosphatase 1317 Activities
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Leukocyte common antigen 2317 Activities
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Protein phosphatase 2A regulatory subunit B' 34 Activities
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Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 586.28 | Molecular Weight (Monoisotopic): 583.8711 | AlogP: 5.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.50 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.10 | CX Basic pKa: 0.59 | CX LogP: 5.38 | CX LogD: 2.93 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -0.86 |
References
| 1. Ye D, Zhang Y, Wang F, Zheng M, Zhang X, Luo X, Shen X, Jiang H, Liu H.. (2010) Novel thiophene derivatives as PTP1B inhibitors with selectivity and cellular activity., 18 (5): [PMID:20153651] [10.1016/j.bmc.2010.01.055] |
Source
Source(1):